N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C35H33N3O3 — CID 5171904

About N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide

N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 5171904) has the molecular formula C35H33N3O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• PubChem CID: 5171904
• Molecular Formula: C35H33N3O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.25
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• SMILES: COc1cccc(CNC(=O)C(C)N2C(=O)c3ccccc3C2c2c(-c3ccc(C)cc3)n(C)c3ccccc23)c1
• InChI: InChI=1S/C35H33N3O3/c1-22-16-18-25(19-17-22)32-31(29-14-7-8-15-30(29)37(32)3)33-27-12-5-6-13-28(27)35(40)38(33)23(2)34(39)36-21-24-10-9-11-26(20-24)41-4/h5-20,23,33H,21H2,1-4H3,(H,36,39)
• InChIKey: WVFHXAQXCZWMFK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 5171904) is N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide is COc1cccc(CNC(=O)C(C)N2C(=O)c3ccccc3C2c2c(-c3ccc(C)cc3)n(C)c3ccccc23)c1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The InChIKey is WVFHXAQXCZWMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O3/c1-22-16-18-25(19-17-22)32-31(29-14-7-8-15-30(29)37(32)3)33-27-12-5-6-13-28(27)35(40)38(33)23(2)34(39)36-21-24-10-9-11-26(20-24)41-4/h5-20,23,33H,21H2,1-4H3,(H,36,39).

What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 543.67 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 5171904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).